Gaussian 09 GINC-KIMIK2063 CBGUSER 000095865 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,14,15,13,6,7,8,9,12,16,11,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s5s6;s5s7;s1s4;;s10;s11s12;s11;s11;s2s3;s14;s15;s17s18;s16;s6;s7;s8;s9;s12;s3;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19050.inp" -scrdir="/scratch/" chk=000095865.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 20 10 16 5 16 26 6 7 10 8 9 8 21 9 22 23 24 12 13 14 15 13 25 27 17 28 18 29 20 19 30 19 31 32 33 34 35 1.2174 1.2115 1.4268 1.4204 1.0226 1.4024 1.4062 1.4904 1.4143 1.4065 1.3921 1.0915 1.3919 1.0955 1.0864 1.0963 1.4879 1.4714 1.4044 1.4064 1.3403 1.0888 1.1003 1.3976 1.0886 1.3961 1.0897 1.5027 1.398 1.0889 1.3994 1.0892 1.0886 1.0981 1.1045 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 16 6 6 7 3 3 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 4 13 13 14 10 10 13 11 11 12 11 11 17 11 11 18 2 2 3 14 14 19 15 15 19 17 17 18 16 16 16 33 33 34 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 26 26 7 10 10 8 9 9 8 21 21 9 22 22 6 23 23 7 24 24 4 12 12 14 15 15 13 25 25 12 27 27 17 28 28 18 29 29 3 20 20 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 126.2513 115.6005 118.1481 119.3488 122.2712 118.362 117.1821 122.6 120.2177 120.6313 120.1022 119.2631 120.8887 119.0791 120.0319 119.5278 120.8174 119.6547 119.3755 120.5119 120.1119 121.1619 121.5967 117.2346 121.3151 119.138 119.5451 120.8585 116.4897 122.6154 124.2144 115.4564 120.3261 120.0855 119.9788 119.9336 120.0776 119.9833 119.9371 122.4562 124.1236 113.4202 120.1895 119.8376 119.9728 120.186 119.8638 119.9501 119.9132 120.0795 120.0072 112.7144 109.6367 112.6701 106.6684 108.1523 106.6514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 16 16 26 26 5 5 26 26 7 7 10 10 6 6 10 10 6 6 7 7 3 3 9 9 3 3 8 8 4 4 21 21 4 4 22 22 1 1 4 4 14 14 15 15 13 13 15 15 13 13 14 14 10 10 25 25 11 11 28 28 11 11 29 29 2 2 2 3 3 3 14 14 30 30 15 15 31 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 16 16 16 16 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 8 9 8 9 2 20 2 20 8 21 8 21 9 22 9 22 1 12 1 12 6 23 6 23 7 24 7 24 5 23 5 23 5 24 5 24 13 25 13 25 12 27 12 27 17 28 17 28 18 29 18 29 11 27 11 27 19 30 19 30 19 31 19 31 33 34 35 33 34 35 18 32 18 32 17 32 17 32 -179.3634 0.8117 0.7082 -179.1167 0.2339 -179.8136 -179.8393 0.1131 0.7321 -178.5895 179.1649 -0.1567 -1.2116 178.5855 -179.7058 0.0914 -153.5693 27.3612 24.8783 -154.1912 179.6459 -0.483 -0.5248 179.3463 179.8776 0.177 0.0578 -179.6428 0.1239 -179.7487 179.4512 -0.4215 0.8154 -179.4828 -178.9798 0.722 20.8872 -156.9756 -160.0476 22.0896 -38.9231 141.7138 141.5738 -37.7893 -179.6741 -0.1922 -0.173 179.3089 -179.9036 -0.4121 0.5844 -179.9241 -179.1453 0.1884 -1.4163 177.9174 -0.2554 179.7925 -179.7375 0.3105 -0.569 179.5529 179.9392 0.0612 118.7063 0.0529 -118.5511 -61.2452 -179.8987 61.4974 0.2741 -179.8059 -179.7739 0.1461 0.139 -179.7811 -179.9831 0.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 8986 LenP2D= 28699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.28D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00217 0.00394 0.01022 0.01347 0.01379 0.01416 0.01684 0.01776 0.01798 0.01931 0.01962 0.01986 0.02040 0.02052 0.02059 0.02079 0.02089 0.02093 0.02103 0.02108 0.02115 0.02118 0.02124 0.02124 0.02144 0.02173 0.02870 0.03800 0.04590 0.07207 0.07439 0.15325 0.15959 0.15993 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16012 0.16017 0.16037 0.16082 0.16215 0.16983 0.21991 0.22000 0.22033 0.22132 0.22558 0.22938 0.23329 0.23447 0.24125 0.24404 0.24994 0.25012 0.25296 0.27012 0.28787 0.32222 0.33189 0.33596 0.33710 0.33809 0.33870 0.33901 0.34194 0.34346 0.34797 0.34863 0.34910 0.34953 0.34981 0.35107 0.35241 0.35331 0.36019 0.37700 0.40873 0.41385 0.41687 0.41789 0.42252 0.43925 0.44081 0.44536 0.45411 0.45649 0.45793 0.46287 0.46665 0.51188 0.52303 0.57742 0.82269 1.01478 RFO step: Lambda=-1.48987854D-08. 1 2 3 0.00297584 0.00000431 0.00000000 0.00000278 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.41583 2.38645 2.68201 2.65263 1.93399 2.68813 2.68777 2.83761 2.68883 2.69114 2.65454 2.06731 2.65291 2.06921 2.07469 2.06141 2.81145 2.77360 2.69632 2.69415 2.58970 2.06828 2.07984 2.66007 2.07039 2.66460 2.07265 2.88904 2.67867 2.07061 2.67218 2.06998 2.07034 2.08988 2.07704 2.09002 2.25134 2.01172 2.02012 2.05750 2.16709 2.05859 2.04894 2.15187 2.08238 2.10799 2.11200 2.06320 2.13189 2.04973 2.10157 2.10502 2.09083 2.08733 2.08159 2.08317 2.11842 2.09055 2.10688 2.08576 2.15401 2.06710 2.06208 2.10059 2.07575 2.10685 2.23151 2.03564 2.01604 2.10755 2.09244 2.08319 2.11417 2.07587 2.09314 2.15698 2.14580 1.98040 2.10048 2.09187 2.09083 2.09380 2.09340 2.09599 2.08829 2.09639 2.09851 1.94453 1.89450 1.94195 1.89795 1.88725 1.89668 -3.14112 -0.00016 -0.00045 3.14052 -0.00047 -3.14054 -3.14114 0.00197 0.00021 3.13995 -3.14001 -0.00027 0.00033 -3.14101 3.14063 -0.00070 3.12918 -0.01304 -0.01104 3.12993 3.14123 0.00005 0.00024 -3.14094 -3.14066 0.00056 0.00029 3.14151 -0.00049 3.14068 -3.14028 0.00090 -0.00058 3.14139 3.14075 -0.00046 -0.00551 3.13503 3.13671 -0.00594 -0.00747 3.13404 3.13487 -0.00681 -3.14124 -0.00042 -0.00039 3.14043 -3.14159 0.00005 0.00071 -3.14083 3.13994 -0.00157 -0.00058 3.14109 -0.00005 3.14138 -3.14088 0.00056 -0.00058 3.14141 3.14096 -0.00024 2.11410 0.02471 -2.06155 -1.02900 -3.11839 1.07853 0.00019 3.14156 -3.14125 0.00012 0.00013 -3.14124 3.14132 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00013 0.00017 0.00003 -0.00002 -0.00005 0.00006 0.00010 -0.00002 -0.00002 0.00010 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00007 0.00001 0.00005 0.00003 0.00003 0.00002 -0.00001 0.00001 -0.00015 0.00002 0.00001 0.00004 0.00000 0.00001 0.00002 0.00005 0.00003 -0.00010 -0.00012 0.00022 0.00004 -0.00004 0.00000 -0.00006 -0.00003 0.00009 0.00002 -0.00005 0.00003 -0.00006 -0.00002 0.00008 -0.00009 0.00014 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00008 -0.00008 -0.00008 0.00010 -0.00001 0.00013 -0.00012 -0.00001 -0.00010 0.00005 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00005 0.00005 -0.00005 0.00005 0.00000 0.00000 0.00006 -0.00006 0.00000 -0.00002 0.00002 -0.00001 -0.00007 0.00007 0.00034 0.00006 0.00004 -0.00010 -0.00015 -0.00021 -0.00063 -0.00072 -0.00030 -0.00039 0.00034 0.00058 0.00001 0.00025 -0.00008 -0.00045 0.00013 -0.00024 0.00008 0.00009 -0.00011 -0.00010 -0.00151 -0.00154 -0.00131 -0.00134 -0.00004 -0.00005 0.00005 0.00003 0.00005 0.00011 -0.00004 0.00002 0.00001 0.00003 0.00037 0.00039 -0.00002 -0.00008 -0.00004 -0.00010 -0.00199 -0.00240 -0.00196 -0.00238 -0.00040 -0.00039 -0.00024 -0.00023 0.00019 0.00028 0.00004 0.00013 -0.00015 -0.00020 -0.00001 -0.00006 -0.00002 -0.00004 0.00040 0.00038 -0.00002 -0.00003 -0.00011 -0.00012 -0.00004 0.00002 0.00001 0.00008 0.00248 0.00235 0.00255 0.00224 0.00211 0.00231 -0.00003 0.00001 -0.00002 0.00002 0.00006 0.00002 0.00000 -0.00004 0.00003 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00004 0.00007 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00022 0.00002 -0.00021 0.00008 -0.00002 -0.00009 -0.00040 -0.00044 -0.00018 -0.00023 0.00040 0.00054 0.00018 0.00033 -0.00002 -0.00007 -0.00003 -0.00008 -0.00001 0.00001 0.00000 0.00001 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0.00004 -0.00003 0.00004 -0.00001 -0.00009 0.00011 -0.00002 0.00013 -0.00013 0.00000 -0.00011 0.00008 0.00003 0.00001 -0.00008 0.00007 0.00000 -0.00006 0.00006 -0.00007 0.00004 0.00002 0.00000 0.00007 -0.00007 0.00001 -0.00002 0.00002 -0.00001 -0.00008 0.00008 0.00056 0.00007 -0.00017 -0.00002 -0.00016 -0.00030 -0.00102 -0.00116 -0.00048 -0.00062 0.00074 0.00113 0.00019 0.00058 -0.00010 -0.00052 0.00010 -0.00032 0.00007 0.00010 -0.00011 -0.00008 -0.00166 -0.00165 -0.00146 -0.00146 -0.00008 -0.00011 0.00005 0.00002 0.00007 0.00015 -0.00007 0.00001 0.00004 0.00007 0.00045 0.00047 0.00001 -0.00007 -0.00002 -0.00010 -0.00237 -0.00277 -0.00238 -0.00277 -0.00130 -0.00122 -0.00110 -0.00102 0.00017 0.00014 -0.00003 -0.00006 -0.00009 -0.00019 0.00010 0.00000 -0.00005 -0.00013 0.00035 0.00027 -0.00001 -0.00009 0.00001 -0.00006 -0.00011 -0.00001 -0.00001 0.00009 0.00625 0.00588 0.00631 0.00587 0.00550 0.00593 0.00000 -0.00001 0.00007 0.00006 0.00006 0.00007 -0.00004 -0.00003 2.41588 2.38634 2.68219 2.65263 1.93397 2.68809 2.68782 2.83773 2.68879 2.69111 2.65465 2.06733 2.65292 2.06921 2.07467 2.06141 2.81142 2.77360 2.69634 2.69422 2.58971 2.06832 2.07986 2.66010 2.07041 2.66459 2.07267 2.88887 2.67869 2.07063 2.67223 2.06998 2.07034 2.08990 2.07710 2.09006 2.25123 2.01159 2.02037 2.05756 2.16706 2.05857 2.04889 2.15182 2.08248 2.10801 2.11194 2.06324 2.13182 2.04971 2.10166 2.10491 2.09098 2.08729 2.08160 2.08313 2.11846 2.09052 2.10692 2.08575 2.15391 2.06721 2.06206 2.10072 2.07562 2.10684 2.23140 2.03572 2.01607 2.10756 2.09236 2.08326 2.11418 2.07581 2.09320 2.15692 2.14584 1.98042 2.10048 2.09194 2.09076 2.09380 2.09338 2.09600 2.08828 2.09631 2.09859 1.94510 1.89458 1.94178 1.89793 1.88709 1.89638 3.14104 -0.00132 -0.00092 3.13990 0.00027 -3.13941 -3.14094 0.00255 0.00011 3.13943 -3.13991 -0.00059 0.00040 -3.14091 3.14053 -0.00078 3.12752 -0.01469 -0.01250 3.12847 3.14114 -0.00006 0.00029 -3.14092 -3.14060 0.00071 0.00021 3.14152 -0.00045 3.14075 -3.13983 0.00137 -0.00056 3.14132 3.14074 -0.00057 -0.00788 3.13226 3.13433 -0.00871 -0.00877 3.13281 3.13377 -0.00783 -3.14107 -0.00028 -0.00043 3.14037 3.14150 -0.00014 0.00081 -3.14083 3.13989 -0.00170 -0.00023 3.14136 -0.00006 3.14130 -3.14086 0.00050 -0.00070 3.14140 3.14094 -0.00015 2.12035 0.03059 -2.05524 -1.02313 -3.11289 1.08446 0.00019 3.14154 -3.14117 0.00018 0.00019 -3.14117 3.14128 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.012111 0.002976 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.960275e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 20 10 16 5 16 26 6 7 10 8 9 8 21 9 22 23 24 12 13 14 15 13 25 27 17 28 18 29 20 19 30 19 31 32 33 34 35 1.2784 1.2629 1.4193 1.4037 1.0234 1.4225 1.4223 1.5016 1.4229 1.4241 1.4047 1.094 1.4039 1.095 1.0979 1.0909 1.4878 1.4677 1.4268 1.4257 1.3704 1.0945 1.1006 1.4076 1.0956 1.41 1.0968 1.5288 1.4175 1.0957 1.4141 1.0954 1.0956 1.1059 1.0991 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 16 6 6 7 3 3 8 4 4 8 4 4 9 5 5 6 5 5 7 1 1 4 13 13 14 10 10 13 11 11 12 11 11 17 11 11 18 2 2 3 14 14 19 15 15 19 17 17 18 16 16 16 33 33 34 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 26 26 7 10 10 8 9 9 8 21 21 9 22 22 6 23 23 7 24 24 4 12 12 14 15 15 13 25 25 12 27 27 17 28 28 18 29 29 3 20 20 19 30 30 19 31 31 18 32 32 33 34 35 34 35 35 128.9923 115.2631 115.7446 117.8863 124.165 117.9486 117.3955 123.2931 119.3113 120.7787 121.0085 118.2127 122.1482 117.4408 120.411 120.6089 119.7957 119.5954 119.2666 119.3568 121.3766 119.7799 120.7151 119.505 123.4155 118.4361 118.1483 120.3549 118.9317 120.7134 127.856 116.6336 115.5104 120.7538 119.8881 119.3581 121.1333 118.9386 119.9282 123.5861 122.9452 113.4686 120.3489 119.8555 119.7956 119.9656 119.943 120.0913 119.6501 120.1142 120.2357 111.4136 108.5471 111.2657 108.7446 108.1315 108.6719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 16 16 26 26 5 5 26 26 7 7 10 10 6 6 10 10 6 6 7 7 3 3 9 9 3 3 8 8 4 4 21 21 4 4 22 22 1 1 4 4 14 14 15 15 13 13 15 15 13 13 14 14 10 10 25 25 11 11 28 28 11 11 29 29 2 2 2 3 3 3 14 14 30 30 15 15 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 16 16 16 16 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 8 9 8 9 2 20 2 20 8 21 8 21 9 22 9 22 1 12 1 12 6 23 6 23 7 24 7 24 5 23 5 23 5 24 5 24 13 25 13 25 12 27 12 27 17 28 17 28 18 29 18 29 11 27 11 27 19 30 19 30 19 31 19 31 33 34 35 33 34 35 18 32 18 32 17 32 17 180.027 -0.0091 -0.0255 179.9384 -0.0268 -179.9397 -179.974 0.113 0.0122 179.9058 -179.9092 -0.0156 0.0188 -179.9666 179.9451 -0.0403 179.2886 -0.747 -0.6327 179.3317 179.9791 0.0029 0.0137 -179.9625 -179.9468 0.0321 0.0164 179.9953 -0.0283 179.948 -179.9248 0.0515 -0.0331 179.9885 179.9519 -0.0266 -0.3158 179.624 179.7201 -0.3401 -0.4281 179.5672 179.6148 -0.3899 -179.9797 -0.0239 -0.0225 179.9334 180.0002 0.0031 0.0407 -179.9564 179.9052 -0.0901 -0.0335 179.9712 -0.0028 179.9881 -179.9589 0.0319 -0.0335 179.9895 179.9636 -0.0135 121.1292 1.4156 -118.1183 -58.9572 -178.6708 61.7952 0.0108 179.9979 -179.9801 0.007 0.0072 -179.9799 179.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,14,15,13,6,7,8,9,12,16,11,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s5s6;s5s7;s1s4;;s10;s11s12;s11;s11;s2s3;s14;s15;s17s18;s16;s6;s7;s8;s9;s12;s3;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.937716 0.000000 6.418708 2.309123 0.000000 2.362422 5.218388 4.229435 0.000000 5.009954 2.917029 1.426751 2.803849 0.000000 3.596615 5.273640 3.705059 1.402446 2.424692 0.000000 2.837665 4.142297 3.741645 1.406161 2.415867 2.424306 0.000000 4.761685 4.311827 2.424777 2.427851 1.414322 1.392143 2.801133 0.000000 4.216012 2.804835 2.485230 2.433975 1.406540 2.808351 1.391896 2.445616 0.000000 1.217351 6.582778 5.719575 1.490425 4.293539 2.533831 2.487934 3.807316 3.779117 0.000000 4.304700 10.182198 8.888461 5.009946 7.554891 5.216577 6.256811 6.561838 7.422800 3.848318 0.000000 2.365121 7.713346 6.555146 2.542619 5.174706 2.982794 3.780269 4.356839 4.942595 1.487899 2.485801 0.000000 2.843174 8.963415 7.837891 3.756480 6.450941 4.216821 4.931913 5.606282 6.167810 2.460878 1.471414 1.340279 0.000000 5.227941 10.373094 8.819764 5.366223 7.591849 5.199788 6.718129 6.426178 7.716669 4.507827 1.404416 3.054624 2.507094 0.000000 5.079302 11.337475 10.173695 6.175496 8.814485 6.534144 7.320202 7.893694 8.560930 4.879114 1.406407 3.652098 2.481589 2.428645 0.000000 7.220573 1.211476 1.420379 5.227205 2.539642 4.957407 4.414365 3.776380 3.024768 6.685405 10.074246 7.667110 8.948142 10.102921 11.309723 0.000000 6.574122 11.663818 10.040241 6.733698 8.864233 6.494678 8.082022 7.654824 9.051179 5.887793 2.427667 4.419405 3.783995 1.397604 2.798573 11.346923 0.000000 6.455208 12.523618 11.242175 7.390597 9.925864 7.600094 8.584819 8.916847 9.775995 6.173766 2.428039 4.848125 3.766132 2.798709 1.396150 12.427551 2.421582 0.000000 7.100114 12.675338 11.184775 7.633100 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8.924333 11.386282 8.935055 10.242207 10.218229 11.390612 7.801718 3.949037 6.379106 5.415700 3.442388 3.439434 13.927655 2.183550 2.181761 1.095574 15.054897 8.075777 10.430523 10.413766 12.383351 6.281118 12.652868 5.961212 4.340106 4.345866 2.511642 2.514949 0.000000 9.093822 3.189420 2.749323 6.935223 4.118787 6.301933 6.351317 4.940814 5.013517 8.425832 11.721232 9.281387 10.631792 11.660392 13.048373 2.189726 12.898213 14.168520 14.104275 1.105918 7.022376 7.147169 4.742971 4.867970 8.933594 2.538525 11.017150 10.739166 13.266023 13.006627 15.169059 15.061184 0.000000 9.398618 2.565409 3.371592 7.453247 4.670966 7.084602 6.592381 5.797819 5.188563 8.918737 12.477543 9.958228 11.275147 12.568921 13.746682 2.148101 13.868215 14.947069 15.008149 1.099124 7.947887 7.203861 5.838331 4.706149 9.759086 3.572922 11.525586 11.710231 13.851742 14.069670 15.906364 16.007307 1.792305 0.000000 9.103811 3.172120 2.767808 6.948762 4.133802 6.323943 6.356514 4.965805 5.016677 8.438860 11.738692 9.297118 10.647902 11.677532 13.066942 2.187927 12.916225 14.187965 14.123455 1.105993 7.049283 7.147127 4.776742 4.861510 8.950417 2.573715 11.032172 10.754933 13.284499 13.024140 15.189130 15.080813 1.790965 1.791550 0.000000 1.2911927 0.0952463 0.0887545 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 8837 LenP2D= 28234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.45D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.501007606658 -860.446911804656 0.054095802001 -860.742726037680 -0.295814233024 -860.764061664892 -0.021335627212 -860.870974229797 -0.106912564905 -860.875267358390 -0.004293128593 -860.876144900413 -0.000877542022 -860.876250265672 -0.000105365260 -860.876265287076 -0.000015021404 -860.876362025545 -0.000096738469 -860.876360884423 0.000001141123 -860.876362505123 -0.000001620700 -860.876362500850 0.000000004273 -860.876362523923 -0.000000023073 -860.876362526264 -0.000000002341 -860.876362526335 -0.000000000071 -860.876362526365 -0.000000000030 -860.876362526338 0.000000000027 -860.876362526 18 8.575447274495e+02 -4.612391306784e+03 1.590481400381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.76660507e-02 2.61232860e+00 7.70756332e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006331756 -0.078563270 0.015752139 0.011703486 -0.070513780 -0.017275112 -0.000279271 -0.005905997 -0.001132748 -0.006300245 -0.007458517 -0.001833750 0.014526706 0.014685979 0.001105644 -0.006814446 0.008634055 -0.000263827 -0.001000685 -0.007247583 -0.000113557 0.002120154 -0.000443808 0.000356976 0.010117065 -0.014792776 -0.003773133 0.004773750 0.066086204 -0.012980451 0.010602039 -0.008750250 0.002848844 0.021541392 0.004024345 -0.000513753 -0.024865587 -0.004083368 0.004061148 0.003681264 0.007194708 -0.001304105 -0.003427210 -0.006257761 0.002259416 -0.020862332 0.065103232 0.017224359 0.002313067 0.010461071 0.000358873 -0.008575926 -0.006065467 -0.003048920 -0.009861242 0.005067090 -0.002238493 0.019004766 0.004296927 -0.001539465 -0.002134826 0.001484048 0.000783459 -0.001142661 0.000619857 0.000218026 0.002275671 0.006952414 0.001469964 -0.003340149 0.004443595 0.000969808 -0.002723661 0.005678560 -0.001676525 0.002085392 -0.000292849 -0.000357463 0.004790595 -0.001889860 -0.002769362 0.003966848 0.001614612 0.002138806 0.000828606 -0.004341944 0.000121938 -0.000227365 0.004665086 0.000596990 -0.003724081 -0.002082642 -0.001166016 -0.004147003 0.002437300 -0.000542962 -0.003138581 0.004076283 -0.002490448 -0.003270263 -0.001284124 0.000139921 -0.002163512 0.002448630 0.004613779 0.078563270 0.015440748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.895332810875 -860.895351915028 -0.000019104154 -860.895351970349 -0.000000055321 -860.895351962114 0.000000008235 -860.895352001630 -0.000000039516 -860.895352002083 -0.000000000454 -860.895352002120 -0.000000000036 -860.895352002140 -0.000000000020 -860.895352002 8 8.565632989261e+02 -4.572010143849e+03 1.570831076162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751908 -18.736555 -14.057760 -10.022177 -9.978790 -9.970935 -9.929265 -9.924198 -9.923236 -9.921434 -9.920009 -9.919251 -9.918925 -9.918329 -9.917786 -9.917465 -9.916085 -9.910232 -9.909994 -9.908449 -0.965597 -0.929769 -0.878238 -0.791271 -0.785191 -0.731914 -0.712949 -0.689875 -0.687250 -0.680924 -0.667477 -0.606682 -0.586969 -0.567593 -0.556735 -0.533569 -0.527460 -0.499490 -0.487421 -0.471519 -0.447137 -0.441942 -0.419962 -0.419492 -0.414425 -0.408865 -0.399067 -0.387317 -0.384945 -0.384152 -0.371062 -0.369671 -0.363809 -0.356818 -0.354560 -0.341881 -0.339734 -0.330952 -0.319705 -0.316771 -0.308859 -0.302237 -0.280372 -0.270090 -0.238774 -0.238455 -0.216676 -0.211938 -0.207734 -0.195142 -0.111598 -0.067754 -0.048641 -0.047290 -0.035256 -0.003597 0.033509 0.039988 0.067269 0.084416 0.090912 0.098153 0.101398 0.114294 0.120255 0.121236 0.125768 0.129193 0.131599 0.150561 0.155448 0.159035 0.161888 0.168193 0.170370 0.188250 0.190398 0.195165 0.205257 0.219244 0.220624 0.230911 0.238843 0.240302 0.252538 0.252910 0.262923 0.264286 0.268949 0.271066 0.278533 0.280142 0.285419 0.291709 0.301735 0.303337 0.308530 0.317126 0.319032 0.326056 0.335966 0.338576 0.343488 0.349248 0.352875 0.354043 0.362067 0.368030 0.375694 0.376272 0.387452 0.387673 0.391235 0.392810 0.403876 0.413909 0.417416 0.419822 0.425248 0.426091 0.429698 0.437470 0.462398 0.466427 0.476080 0.480973 0.489494 0.489790 0.504469 0.513677 0.523680 0.531245 0.551841 0.569373 0.571940 0.588962 0.602559 0.611249 0.620150 0.624279 0.647466 0.652585 0.669548 0.686679 0.687823 0.702777 0.725396 0.746008 0.754905 0.772985 0.786320 0.811701 0.825806 0.842918 0.871144 0.887375 0.895292 0.911238 0.921287 0.926336 0.936845 0.950972 0.957038 0.974513 0.991470 1.022381 1.032404 1.036806 1.038592 1.050672 1.069866 1.086685 1.123043 1.127486 1.148373 1.160686 1.171523 1.214574 1.217735 1.248400 1.284416 1.303400 1.349638 1.380512 1.418916 1.454236 1.468172 1.520603 1.658033 1.689148 22.254720 22.389682 22.398364 22.485906 22.513272 22.542194 22.565717 22.572741 22.598706 22.601143 22.641298 22.675412 22.702783 22.722514 22.755196 22.780805 22.784838 31.477447 41.529237 41.562611 29.117348 29.117476 22.044709 15.958847 15.955734 15.956862 15.954802 15.954285 15.954274 15.953621 15.955991 15.954626 15.955583 15.953402 15.954792 15.955547 15.954883 15.952881 15.953916 15.953817 2.466673 2.585366 2.105071 1.493190 1.567216 1.596359 1.615838 1.598934 1.605949 1.625808 1.628631 1.649373 1.515913 1.490112 1.461094 1.721266 1.481760 1.266663 1.369025 1.137358 1.343735 1.551263 1.089589 1.405418 1.370404 1.455522 1.346604 1.359643 1.238789 1.204716 1.453940 1.078425 1.700831 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13253 0.85917 0.97396 0.86764 1.33687 1.04766 0.97975 0.46776 0.22066 0.36585 1.13253 0.85919 0.97479 0.86266 1.32467 1.04290 1.00861 0.44188 0.21633 0.38196 1.15916 0.83111 0.82510 0.74672 0.97151 0.98442 1.16137 0.09811 0.17766 0.48508 1.17436 0.81384 0.75196 0.47501 0.90930 0.91030 0.78620 -0.09356 -0.28143 0.23645 1.17442 0.81405 0.76863 0.31450 0.82869 0.94270 0.78916 -0.10101 -0.21589 0.19493 1.17439 0.81397 0.75267 0.55684 0.93286 0.92840 0.74748 0.09831 0.07919 0.23828 1.17440 0.81394 0.75416 0.58569 0.91745 0.96660 0.71841 0.03198 0.18098 0.21635 1.17432 0.81406 0.74344 0.56309 0.91334 0.91989 0.79923 0.11676 0.16298 0.26778 1.17434 0.81401 0.74894 0.57649 0.96025 0.90534 0.76205 0.10629 0.07544 0.23587 1.17458 0.81374 0.78589 0.37130 0.93342 0.85800 0.68906 0.04099 0.05631 0.18660 1.17438 0.81393 0.75787 0.42226 0.91522 0.91523 0.76981 -0.14223 -0.30768 0.21206 1.17435 0.81389 0.74936 0.55319 0.91720 0.92734 0.77579 0.02290 0.10740 0.26845 1.17444 0.81385 0.75948 0.57481 0.92703 0.96088 0.69946 -0.01466 0.16398 0.20938 1.17439 0.81401 0.75266 0.55954 0.93696 0.91862 0.75279 0.13666 0.08977 0.23964 1.17441 0.81401 0.75512 0.55778 0.91832 0.93991 0.74404 0.05096 0.18625 0.24447 1.17458 0.81418 0.79476 0.24668 0.86660 0.87215 0.72733 0.08921 0.03586 0.16239 1.17441 0.81411 0.75484 0.53023 0.91247 0.94064 0.75144 -0.03937 0.15414 0.24510 1.17441 0.81413 0.75451 0.53524 0.93531 0.91981 0.75114 0.10716 0.00500 0.24206 1.17444 0.81414 0.75777 0.53310 0.93495 0.91698 0.74344 0.11335 0.00669 0.23999 1.17418 0.81430 0.72464 0.72771 0.90026 0.91454 0.92560 0.19859 0.21890 0.20098 0.51874 0.26293 0.50854 0.20972 0.51551 0.26587 0.50511 0.18411 0.51942 0.27618 0.49767 0.19050 0.50846 0.22217 0.51771 0.25739 0.51503 0.24552 0.51577 0.25579 0.51559 0.25258 0.51537 0.25175 0.50490 0.25786 0.50458 0.22349 0.50459 0.25602 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.251862 -0.245500 -0.440230 0.317588 0.489805 -0.322394 -0.359965 -0.474893 -0.359025 0.090109 0.469155 -0.309875 -0.268653 -0.375033 -0.385279 0.216247 -0.238019 -0.238769 -0.234848 -0.799697 0.218331 0.281746 0.218617 0.310772 0.204399 0.311832 0.269365 0.224904 0.239456 0.228436 0.231826 0.232882 0.237244 0.271935 0.239392 0.00000 -2.26850320e-01 2.84953479e+00 9.55645417e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5766 7.2428 0.2429 7.2698 -88.3282 -110.1263 -123.4045 21.5073 0.9231 0.7804 18.9581 -2.8400 -16.1181 21.5073 0.9231 0.7804 -113.2036 25.5839 -3.7995 -2.7378 146.3082 2.1221 16.2398 -8.7512 0.7390 -0.2489 -12190.5678 -1105.7176 -141.2724 873.4030 -5.5173 -22.6260 -17.0619 -52.2598 -21.0754 -2236.8306 -2515.3801 -224.6436 23.0900 -17.7424 9.9712 0 -860.895352 9.848E-9 7.101E-6 14.0949106,-2.1114633,-11.9834473,15.9901588,0.6862683,0.5802343 C01 [X(C17H15N1O2)] -0.2268503 2.8495348 0.0955645 @ -0.000000142 0.000006719 -0.000000558 0.000004097 -0.000020928 0.000011794 -0.000014796 -0.000009698 -0.000020813 0.000003533 -0.000007467 -0.000002149 0.000012249 0.000010808 0.000009490 0.000003509 0.000008181 -0.000000186 -0.000008740 0.000004916 -0.000004137 -0.000010354 -0.000009064 0.000000827 -0.000000831 -0.000003439 -0.000002220 0.000003321 -0.000003886 0.000001698 -0.000015933 0.000001592 0.000004292 -0.000002416 0.000002416 0.000004401 0.000010291 -0.000009101 0.000003181 -0.000001108 0.000003019 -0.000002838 0.000010008 0.000003030 -0.000000854 -0.000008504 0.000021236 0.000013643 -0.000000797 -0.000001600 0.000001084 0.000000144 0.000003411 0.000002961 0.000004756 -0.000001299 -0.000001538 0.000017788 0.000006456 -0.000020416 0.000003409 -0.000000634 0.000003569 0.000001623 -0.000000452 -0.000000038 0.000001650 0.000000737 0.000001096 -0.000000734 -0.000000415 -0.000001556 -0.000001436 -0.000003814 -0.000007537 0.000005145 0.000001126 -0.000002897 0.000000035 0.000004362 -0.000005107 -0.000003687 -0.000000110 -0.000000355 -0.000001208 0.000000948 -0.000000468 0.000001532 -0.000000328 0.000001074 -0.000000335 0.000000809 -0.000001170 -0.000000178 -0.000001518 0.000001492 -0.000007603 0.000008820 0.000010209 -0.000003211 0.000001020 -0.000006590 -0.000001074 -0.000015856 0.000010616 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,14,15,13,6,7,8,9,12,16,11,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s5s6;s5s7;s1s4;;s10;s11s12;s11;s11;s2s3;s14;s15;s17s18;s16;s6;s7;s8;s9;s12;s3;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000095865 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,14,15,13,6,7,8,9,12,16,11,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s5s6;s5s7;s1s4;;s10;s11s12;s11;s11;s2s3;s14;s15;s17s18;s16;s6;s7;s8;s9;s12;s3;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19884.inp" -scrdir="/scratch/" chk=000095865-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000012 0.061023 0.017850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.599678e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.7204168154 230 540 230 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,14,15,13,6,7,8,9,12,16,11,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s5s6;s5s7;s1s4;;s10;s11s12;s11;s11;s2s3;s14;s15;s17s18;s16;s6;s7;s8;s9;s12;s3;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.039304 0.000000 6.475504 2.350843 0.000000 2.407481 5.372454 4.274859 0.000000 5.076018 2.995764 1.419259 2.857137 0.000000 3.720853 5.393334 3.726520 1.422497 2.456258 0.000000 2.807018 4.279412 3.763221 1.422305 2.439996 2.437016 0.000000 4.865274 4.395434 2.428423 2.458009 1.422866 1.404723 2.807015 0.000000 4.210662 2.923238 2.502245 2.473607 1.424088 2.835476 1.403861 2.456936 0.000000 1.278403 6.741042 5.775518 1.501597 4.356964 2.584062 2.505931 3.860955 3.818405 0.000000 4.297246 10.502548 9.155047 5.131121 7.806604 5.446808 6.370596 6.832687 7.599929 3.886498 0.000000 2.406374 7.952901 6.669665 2.582383 5.293388 3.035489 3.863145 4.440005 5.053950 1.487753 2.549695 0.000000 2.834502 9.190971 8.015653 3.836993 6.625453 4.405588 4.985558 5.809900 6.270202 2.480343 1.467726 1.370411 0.000000 5.284311 10.808465 9.199739 5.546189 7.944094 5.492915 6.910586 6.787672 7.991774 4.579554 1.426831 3.096415 2.548852 0.000000 5.059729 11.676058 10.460022 6.321232 9.085194 6.785942 7.453875 8.184446 8.754337 4.949835 1.425685 3.792247 2.485884 2.446984 0.000000 7.289478 1.262855 1.403710 5.305244 2.547898 4.992674 4.484604 3.779915 3.085808 6.772771 10.345268 7.817913 9.129189 10.485390 11.603381 0.000000 6.631734 12.175551 10.496793 6.946311 9.278802 6.822632 8.316715 8.071468 9.381841 5.980367 2.464019 4.500834 3.828814 1.407648 2.819605 11.808562 0.000000 6.458163 12.955169 11.620512 7.583309 10.276129 7.904633 8.776991 9.280391 10.042862 6.272504 2.469727 5.009519 3.792246 2.828299 1.410044 12.814861 2.447862 0.000000 7.139901 13.188491 11.641936 7.857195 10.367257 7.925083 9.161914 9.235357 10.327696 6.711817 2.853466 5.299599 4.320192 2.450937 2.445323 12.913333 1.417492 1.414059 0.000000 8.765425 2.456016 2.452949 6.681623 3.836613 6.173907 5.971734 4.838450 4.585535 8.172907 11.607886 9.119115 10.459651 11.626029 12.910660 1.528814 12.900999 14.072856 14.073289 0.000000 4.109175 6.417193 4.578149 2.196282 3.434150 1.093975 3.441876 2.150115 3.929088 2.845713 4.838002 2.718611 4.035659 4.656298 6.238097 5.914338 5.922871 7.236475 7.106991 6.980001 0.000000 2.419988 4.735306 4.668277 2.158084 3.439025 3.418851 1.094980 3.901735 2.173952 2.654477 6.489918 4.136740 5.037545 7.232409 7.413424 5.183239 8.634489 8.790272 9.336716 6.706653 4.337535 0.000000 5.841206 4.901556 2.639412 3.448659 2.186861 2.168385 3.904890 1.097878 3.452707 4.749029 7.302103 5.084398 6.441480 7.047044 8.700347 4.039758 8.235012 9.690988 9.489612 4.789033 2.464125 4.999570 0.000000 4.857232 2.209176 2.748052 3.464986 2.177418 3.926280 2.180702 3.442953 1.090850 4.686567 8.540816 6.014074 7.165690 9.010392 9.634205 2.795229 10.408452 10.956345 11.310483 4.316786 5.019781 2.526136 4.350912 0.000000 3.370605 7.965471 6.400857 2.778773 5.111219 2.675236 4.189994 4.025477 5.173215 2.233107 2.838501 1.094485 2.146637 2.844081 4.236600 7.657524 4.215105 5.260382 5.256055 8.844902 2.002073 4.705101 4.465398 6.215115 0.000000 7.095009 3.222196 1.023422 4.769941 2.073998 3.935349 4.513993 2.533350 3.381524 6.257365 9.361686 6.966595 8.334663 9.249709 10.717733 2.065379 10.482932 11.801732 11.700309 2.503635 4.596522 5.497244 2.293337 3.752467 6.541628 0.000000 2.428636 9.295094 8.379689 4.106447 6.963231 4.965014 5.016970 6.340653 6.387113 2.612458 2.194047 2.094877 1.100602 3.503566 2.653755 9.381568 4.658007 4.062414 4.886869 10.784941 4.799761 4.827632 7.095194 7.169389 3.085092 8.814034 0.000000 5.198386 10.078135 8.339974 4.981844 7.147469 4.695487 6.392958 5.912501 7.348762 4.274091 2.189556 2.820497 2.794653 1.095606 3.445080 9.664105 2.166571 3.923845 3.438780 10.736829 3.762696 6.864049 6.074287 8.404113 2.203519 8.316703 3.876674 0.000000 4.766131 11.658240 10.646094 6.402013 9.240860 7.078586 7.383347 8.481881 8.743532 4.937850 2.179174 4.045476 2.675820 3.439992 1.096800 11.704225 3.916401 2.175862 3.439132 13.076430 6.682947 7.182260 9.110583 9.540131 4.721085 11.001482 2.371025 4.352081 0.000000 7.444718 12.537650 10.714376 7.468584 9.580724 7.144851 8.874910 8.291245 9.836317 6.666652 3.454573 5.180784 4.717150 2.172033 3.915326 12.067625 1.095721 3.440207 2.180243 13.063714 6.155918 9.299302 8.310440 10.894030 4.690037 10.595913 5.629197 2.490257 5.012122 0.000000 7.163351 13.850854 12.602490 8.493346 11.239344 8.903643 9.624914 10.291446 10.929182 7.122697 3.458898 5.948331 4.660216 3.923680 2.174850 13.765939 3.442442 1.095384 2.180055 15.055188 8.278577 9.549619 10.739430 11.804452 6.288258 12.820262 4.734806 5.019229 2.504003 4.347669 0.000000 8.233504 14.236133 12.636640 8.924333 11.386282 8.935056 10.242206 10.218229 11.390612 7.801717 3.949037 6.379105 5.415700 3.442388 3.439434 13.927655 2.183550 2.181761 1.095575 15.054897 8.075777 10.430523 10.413766 12.383351 6.281118 12.652867 5.961212 4.340106 4.345866 2.511643 2.514949 0.000000 9.093822 3.189420 2.749323 6.935223 4.118788 6.301933 6.351317 4.940814 5.013517 8.425832 11.721232 9.281387 10.631792 11.660392 13.048374 2.189726 12.898214 14.168520 14.104274 1.105919 7.022376 7.147170 4.742971 4.867971 8.933594 2.538525 11.017151 10.739166 13.266023 13.006627 15.169059 15.061184 0.000000 9.398618 2.565409 3.371591 7.453246 4.670966 7.084602 6.592380 5.797819 5.188563 8.918737 12.477543 9.958228 11.275147 12.568920 13.746682 2.148101 13.868215 14.947068 15.008148 1.099123 7.947887 7.203861 5.838331 4.706149 9.759086 3.572923 11.525587 11.710230 13.851741 14.069669 15.906364 16.007307 1.792305 0.000000 9.103811 3.172120 2.767808 6.948762 4.133803 6.323943 6.356514 4.965805 5.016677 8.438861 11.738692 9.297118 10.647902 11.677532 13.066942 2.187927 12.916226 14.187965 14.123454 1.105993 7.049283 7.147127 4.776742 4.861511 8.950417 2.573716 11.032173 10.754933 13.284499 13.024140 15.189131 15.080814 1.790965 1.791550 0.000000 C17H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,14,15,13,6,7,8,9,12,16,11,4,5,10,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:35O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s5s6;s5s7;s1s4;;s10;s11s12;s11;s11;s2s3;s14;s15;s17s18;s16;s6;s7;s8;s9;s12;s3;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2911928 0.0952463 0.0887545 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58435 LenC2= 8837 LenP2D= 28234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.45D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -860.524378901818 -860.366249164110 0.158129737708 -860.758452805791 -0.392203641681 -860.774480385413 -0.016027579621 -860.878434988041 -0.103954602629 -860.891735748260 -0.013300760219 -860.894902829786 -0.003167081526 -860.895153681574 -0.000250851788 -860.895234005076 -0.000080323502 -860.895237263977 -0.000003258900 -860.895350875325 -0.000113611349 -860.895350845887 0.000000029439 -860.895351067546 -0.000000221659 -860.895351093972 -0.000000026426 -860.895351114881 -0.000000020909 -860.895351117928 -0.000000003047 -860.895351118018 -0.000000000090 -860.895351118032 -0.000000000014 -860.895351118 18 8.565632895896e+02 -4.572010109260e+03 1.570831051737e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036524. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.40D+03 2.80D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 2.14D+02 2.84D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 8.01D-01 8.37D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.91D-04 1.65D-03. 82 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.06D-07 2.91D-05. 17 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 5.18D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.39D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.07D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.302 -2.514 199.883 -0.348 -0.062 80.844 769.438 -12.160 469.409 -1.147 0.077 120.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2105.400S Thu Oct 5 02:19:54 2017 -18.75191 -18.73655 -14.05776 -10.02218 -9.97879 -9.97094 -9.92926 -9.92420 -9.92324 -9.92143 -9.92001 -9.91925 -9.91892 -9.91833 -9.91779 -9.91747 -9.91609 -9.91023 -9.90999 -9.90845 -0.96560 -0.92977 -0.87824 -0.79127 -0.78519 -0.73191 -0.71295 -0.68988 -0.68725 -0.68092 -0.66748 -0.60668 -0.58697 -0.56759 -0.55674 -0.53357 -0.52746 -0.49949 -0.48742 -0.47152 -0.44714 -0.44194 -0.41996 -0.41949 -0.41442 -0.40886 -0.39907 -0.38732 -0.38495 -0.38415 -0.37106 -0.36967 -0.36381 -0.35682 -0.35456 -0.34188 -0.33973 -0.33095 -0.31971 -0.31677 -0.30886 -0.30224 -0.28037 -0.27009 -0.23877 -0.23845 -0.21668 -0.21194 -0.20773 -0.19514 -0.11160 -0.06775 -0.04864 -0.04729 -0.03526 -0.00360 0.03351 0.03999 0.06727 0.08442 0.09091 0.09815 0.10140 0.11429 0.12026 0.12124 0.12577 0.12919 0.13160 0.15056 0.15545 0.15903 0.16189 0.16819 0.17037 0.18825 0.19040 0.19516 0.20525 0.21924 0.22063 0.23091 0.23884 0.24030 0.25254 0.25291 0.26292 0.26429 0.26895 0.27107 0.27853 0.28014 0.28542 0.29171 0.30173 0.30334 0.30853 0.31713 0.31902 0.32605 0.33596 0.33857 0.34349 0.34925 0.35287 0.35404 0.36207 0.36804 0.37570 0.37627 0.38745 0.38767 0.39124 0.39281 0.40388 0.41391 0.41742 0.41982 0.42525 0.42609 0.42970 0.43747 0.46240 0.46642 0.47608 0.48097 0.48950 0.48979 0.50447 0.51368 0.52368 0.53125 0.55184 0.56937 0.57194 0.58896 0.60256 0.61125 0.62015 0.62428 0.64747 0.65259 0.66956 0.68668 0.68782 0.70278 0.72539 0.74601 0.75490 0.77299 0.78632 0.81170 0.82581 0.84292 0.87114 0.88737 0.89529 0.91124 0.92128 0.92634 0.93685 0.95097 0.95704 0.97451 0.99147 1.02238 1.03241 1.03680 1.03859 1.05067 1.06987 1.08668 1.12304 1.12749 1.14837 1.16068 1.17152 1.21457 1.21773 1.24840 1.28441 1.30340 1.34963 1.38051 1.41892 1.45423 1.46817 1.52060 1.65803 1.68915 22.25472 22.38968 22.39836 22.48591 22.51327 22.54219 22.56572 22.57274 22.59870 22.60114 22.64130 22.67541 22.70278 22.72251 22.75520 22.78080 22.78484 31.47745 41.52924 41.56261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.251866 -0.245497 -0.440240 0.317576 0.489813 -0.322396 -0.359948 -0.474896 -0.359012 0.090109 0.469154 -0.309868 -0.268654 -0.375056 -0.385265 0.216235 -0.238027 -0.238782 -0.234836 -0.799691 0.218333 0.281744 0.218618 0.310770 0.204400 0.311835 0.269362 0.224910 0.239458 0.228441 0.231833 0.232877 0.237243 0.271933 0.239392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.251866 -0.245497 -0.128405 0.317576 0.489813 -0.104063 -0.078204 -0.256278 -0.048242 0.090109 0.469154 -0.105468 0.000708 -0.150146 -0.145807 0.216235 -0.009586 -0.006949 -0.001958 -0.051124 0.00000 2.10147783e-01 -2.85238898e+00 -1.49296798e-02 4.61302384e+02 -2.51373540e+00 1.99882694e+02 -3.48008923e-01 -6.24762272e-02 8.08437988e+01 -79.8744 -3.8043 -2.2440 -0.0004 0.0005 0.0007 3.2709 13.0028 21.4112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -79.8631 12.5949 21.3469 42.8827 59.1367 71.8125 92.4526 112.2221 117.8795 162.9051 176.0630 209.2690 274.2896 277.1028 315.5480 321.0301 361.1067 402.7596 409.0745 437.6663 487.3272 512.0134 513.1438 551.9743 577.3750 583.0934 615.5654 630.4531 654.0416 671.9261 673.9295 696.3073 751.7918 778.7890 780.6475 822.9799 826.5204 847.7114 878.0671 880.2644 898.9318 926.7880 929.5259 947.2454 980.1562 983.8844 987.9534 997.2279 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